3-cyclopropyl-1-benzothiophen-2-amine;3-cyclopropyl-1-benzothiophene-2-carboxylic acid;cyclopropyl-(2-fluorophenyl)methanone;ethyl 3-cyclopropyl-1-benzothiophene-2-carboxylate;methane;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)sulfamoyl]benzoate

C97H98F5N3O13S7 — CID 159498709

IUPAC3-cyclopropyl-1-benzothiophen-2-amine;3-cyclopropyl-1-benzothiophene-2-carboxylic acid;cyclopropyl-(2-fluorophenyl)methanone;ethyl 3-cyclopropyl-1-benzothiophene-2-carboxylate;methane;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)sulfamoyl]benzoate
SMILESC.C.C.C.CCOC(=O)c1sc2ccccc2c1C1CC1.COC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2sc3ccccc3c2C2CC2)cc1.COC(=O)c1ccc(S(=O)(=O)Nc2sc3ccccc3c2C2CC2)cc1.Nc1sc2ccccc2c1C1CC1.O=C(O)c1sc2ccccc2c1C1CC1.O=C(c1ccccc1F)C1CC1
InChIInChI=1S/C27H21F4NO4S2.C19H17NO4S2.C14H14O2S.C12H10O2S.C11H11NS.C10H9FO.4CH4/c1-36-26(33)18-9-11-19(12-10-18)38(34,35)32(15-16-6-13-22(28)21(14-16)27(29,30)31)25-24(17-7-8-17)20-4-2-3-5-23(20)37-25;1-24-19(21)13-8-10-14(11-9-13)26(22,23)20-18-17(12-6-7-12)15-4-2-3-5-16(15)25-18;1-2-16-14(15)13-12(9-7-8-9)10-5-3-4-6-11(10)17-13;13-12(14)11-10(7-5-6-7)8-3-1-2-4-9(8)15-11;12-11-10(7-5-6-7)8-3-1-2-4-9(8)13-11;11-9-4-2-1-3-8(9)10(12)7-5-6-7;;;;/h2-6,9-14,17H,7-8,15H2,1H3;2-5,8-12,20H,6-7H2,1H3;3-6,9H,2,7-8H2,1H3;1-4,7H,5-6H2,(H,13,14);1-4,7H,5-6,12H2;1-4,7H,5-6H2;4*1H4
InChIKeyLZCMHUKXUPFKCV-UHFFFAOYSA-N
MW1833.32 g/mol
LogP27.24
Rot. Bonds20

About 3-cyclopropyl-1-benzothiophen-2-amine;3-cyclopropyl-1-benzothiophene-2-carboxylic acid;cyclopropyl-(2-fluorophenyl)methanone;ethyl 3-cyclopropyl-1-benzothiophene-2-carboxylate;methane;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)sulfamoyl]benzoate

3-cyclopropyl-1-benzothiophen-2-amine;3-cyclopropyl-1-benzothiophene-2-carboxylic acid;cyclopropyl-(2-fluorophenyl)methanone;ethyl 3-cyclopropyl-1-benzothiophene-2-carboxylate;methane;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)sulfamoyl]benzoate (PubChem CID 159498709) has the molecular formula C97H98F5N3O13S7 and a molecular weight of 1833.32 g/mol. Its IUPAC name is 3-cyclopropyl-1-benzothiophen-2-amine;3-cyclopropyl-1-benzothiophene-2-carboxylic acid;cyclopropyl-(2-fluorophenyl)methanone;ethyl 3-cyclopropyl-1-benzothiophene-2-carboxylate;methane;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Name3-cyclopropyl-1-benzothiophen-2-amine;3-cyclopropyl-1-benzothiophene-2-carboxylic acid;cyclopropyl-(2-fluorophenyl)methanone;ethyl 3-cyclopropyl-1-benzothiophene-2-carboxylate;methane;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)sulfamoyl]benzoate
PubChem CID159498709
Molecular FormulaC97H98F5N3O13S7
Molecular Weight1833.32 g/mol
Exact Mass1831.51
IUPAC Name3-cyclopropyl-1-benzothiophen-2-amine;3-cyclopropyl-1-benzothiophene-2-carboxylic acid;cyclopropyl-(2-fluorophenyl)methanone;ethyl 3-cyclopropyl-1-benzothiophene-2-carboxylate;methane;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)sulfamoyl]benzoate
SMILESC.C.C.C.CCOC(=O)c1sc2ccccc2c1C1CC1.COC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2sc3ccccc3c2C2CC2)cc1.COC(=O)c1ccc(S(=O)(=O)Nc2sc3ccccc3c2C2CC2)cc1.Nc1sc2ccccc2c1C1CC1.O=C(O)c1sc2ccccc2c1C1CC1.O=C(c1ccccc1F)C1CC1
InChIInChI=1S/C27H21F4NO4S2.C19H17NO4S2.C14H14O2S.C12H10O2S.C11H11NS.C10H9FO.4CH4/c1-36-26(33)18-9-11-19(12-10-18)38(34,35)32(15-16-6-13-22(28)21(14-16)27(29,30)31)25-24(17-7-8-17)20-4-2-3-5-23(20)37-25;1-24-19(21)13-8-10-14(11-9-13)26(22,23)20-18-17(12-6-7-12)15-4-2-3-5-16(15)25-18;1-2-16-14(15)13-12(9-7-8-9)10-5-3-4-6-11(10)17-13;13-12(14)11-10(7-5-6-7)8-3-1-2-4-9(8)15-11;12-11-10(7-5-6-7)8-3-1-2-4-9(8)13-11;11-9-4-2-1-3-8(9)10(12)7-5-6-7;;;;/h2-6,9-14,17H,7-8,15H2,1H3;2-5,8-12,20H,6-7H2,1H3;3-6,9H,2,7-8H2,1H3;1-4,7H,5-6H2,(H,13,14);1-4,7H,5-6,12H2;1-4,7H,5-6H2;4*1H4
InChIKeyLZCMHUKXUPFKCV-UHFFFAOYSA-N
XLogP27.24
TPSA242.84 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001833.32
LogP ≤ 527.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-cyclopropyl-1-benzothiophen-2-amine;3-cyclopropyl-1-benzothiophene-2-carboxylic acid;cyclopropyl-(2-fluorophenyl)methanone;ethyl 3-cyclopropyl-1-benzothiophene-2-carboxylate;methane;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)sulfamoyl]benzoate with MolForge

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Related Compounds

tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;methane;3-methyl-1-benzothiophen-2-amine;3-methyl-1-benzothiophene-2-carboxylic acid;4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid;methyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;hydrochloride
CID 159422139
methyl 4-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
CID 66907323
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl](11C)benzoic acid
CID 44621071
4-[(3-acetyl-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66907554
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-formyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid
CID 87199009
4-ethyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]benzenesulfonamide
CID 151452608
ethane;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-N-(3-sulfanyl-1-benzothiophen-2-yl)benzenesulfonamide
CID 143928473
3-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66907001
4-ethyl-1-nitro-2-(trifluoromethyl)benzene;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 158175635
4-acetyl-N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 66907688
1,1,1-trifluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide
CID 87198996
N-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(5-oxo-1,2,4-oxadiazolidin-3-yl)benzenesulfonamide
CID 77215425

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-benzothiophen-2-amine;3-cyclopropyl-1-benzothiophene-2-carboxylic acid;cyclopropyl-(2-fluorophenyl)methanone;ethyl 3-cyclopropyl-1-benzothiophene-2-carboxylate;methane;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)sulfamoyl]benzoate?
The IUPAC name of 3-cyclopropyl-1-benzothiophen-2-amine;3-cyclopropyl-1-benzothiophene-2-carboxylic acid;cyclopropyl-(2-fluorophenyl)methanone;ethyl 3-cyclopropyl-1-benzothiophene-2-carboxylate;methane;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)sulfamoyl]benzoate (CID 159498709) is 3-cyclopropyl-1-benzothiophen-2-amine;3-cyclopropyl-1-benzothiophene-2-carboxylic acid;cyclopropyl-(2-fluorophenyl)methanone;ethyl 3-cyclopropyl-1-benzothiophene-2-carboxylate;methane;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)sulfamoyl]benzoate.
What is the SMILES notation for 3-cyclopropyl-1-benzothiophen-2-amine;3-cyclopropyl-1-benzothiophene-2-carboxylic acid;cyclopropyl-(2-fluorophenyl)methanone;ethyl 3-cyclopropyl-1-benzothiophene-2-carboxylate;methane;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)sulfamoyl]benzoate?
The canonical SMILES for 3-cyclopropyl-1-benzothiophen-2-amine;3-cyclopropyl-1-benzothiophene-2-carboxylic acid;cyclopropyl-(2-fluorophenyl)methanone;ethyl 3-cyclopropyl-1-benzothiophene-2-carboxylate;methane;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)sulfamoyl]benzoate is C.C.C.C.CCOC(=O)c1sc2ccccc2c1C1CC1.COC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2sc3ccccc3c2C2CC2)cc1.COC(=O)c1ccc(S(=O)(=O)Nc2sc3ccccc3c2C2CC2)cc1.Nc1sc2ccccc2c1C1CC1.O=C(O)c1sc2ccccc2c1C1CC1.O=C(c1ccccc1F)C1CC1.
What is the InChIKey of 3-cyclopropyl-1-benzothiophen-2-amine;3-cyclopropyl-1-benzothiophene-2-carboxylic acid;cyclopropyl-(2-fluorophenyl)methanone;ethyl 3-cyclopropyl-1-benzothiophene-2-carboxylate;methane;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)sulfamoyl]benzoate?
The InChIKey is LZCMHUKXUPFKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4NO4S2.C19H17NO4S2.C14H14O2S.C12H10O2S.C11H11NS.C10H9FO.4CH4/c1-36-26(33)18-9-11-19(12-10-18)38(34,35)32(15-16-6-13-22(28)21(14-16)27(29,30)31)25-24(17-7-8-17)20-4-2-3-5-23(20)37-25;1-24-19(21)13-8-10-14(11-9-13)26(22,23)20-18-17(12-6-7-12)15-4-2-3-5-16(15)25-18;1-2-16-14(15)13-12(9-7-8-9)10-5-3-4-6-11(10)17-13;13-12(14)11-10(7-5-6-7)8-3-1-2-4-9(8)15-11;12-11-10(7-5-6-7)8-3-1-2-4-9(8)13-11;11-9-4-2-1-3-8(9)10(12)7-5-6-7;;;;/h2-6,9-14,17H,7-8,15H2,1H3;2-5,8-12,20H,6-7H2,1H3;3-6,9H,2,7-8H2,1H3;1-4,7H,5-6H2,(H,13,14);1-4,7H,5-6,12H2;1-4,7H,5-6H2;4*1H4.
What are the key properties of 3-cyclopropyl-1-benzothiophen-2-amine;3-cyclopropyl-1-benzothiophene-2-carboxylic acid;cyclopropyl-(2-fluorophenyl)methanone;ethyl 3-cyclopropyl-1-benzothiophene-2-carboxylate;methane;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)sulfamoyl]benzoate?
3-cyclopropyl-1-benzothiophen-2-amine;3-cyclopropyl-1-benzothiophene-2-carboxylic acid;cyclopropyl-(2-fluorophenyl)methanone;ethyl 3-cyclopropyl-1-benzothiophene-2-carboxylate;methane;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)sulfamoyl]benzoate has a molecular weight of 1833.32 g/mol, XLogP of 27.24, 20 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-benzothiophen-2-amine;3-cyclopropyl-1-benzothiophene-2-carboxylic acid;cyclopropyl-(2-fluorophenyl)methanone;ethyl 3-cyclopropyl-1-benzothiophene-2-carboxylate;methane;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate;methyl 4-[(3-cyclopropyl-1-benzothiophen-2-yl)sulfamoyl]benzoate is sourced from PubChem (CID 159498709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).